1,4,8-trioxaspiro[4.5]decan-2-ylmethanamine

• ChemBase ID: 247673
• Molecular Formular: C8H15NO3
• Molecular Mass: 173.2096
• Monoisotopic Mass: 173.10519335
• SMILES: C12(OC(CO1)CN)CCOCC2
• Canonical SMILES: NCC1COC2(O1)CCOCC2
• InChI: InChI=1S/C8H15NO3/c9-5-7-6-11-8(12-7)1-3-10-4-2-8/h7H,1-6,9H2
• InChIKey: MIMPOMSJCKJTOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,8-trioxaspiro[4.5]decan-2-ylmethanamine
• IUPAC Traditional name: 1,4,8-trioxaspiro[4.5]decan-2-ylmethanamine
• Synonyms: 1,4,8-trioxaspiro[4.5]decan-2-ylmethanamine

Database IDs

• MDL Number: MFCD10032751
• PubChem SID: 164303583
• PubChem CID: 55263053

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9276514
• LogD (pH = 7.4): -1.9218147
• Log P: 0.051123075
• Molar Refractivity: 42.5303 cm^3
• Polarizability: 17.65169 Å^3
• Polar Surface Area: 53.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.117

Product Information

• Purity: 95%